element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 01:30:51 -160.019262 1.4672 BFGS: 1 01:30:51 -160.198559 0.8941 BFGS: 2 01:30:51 -160.415956 0.5246 BFGS: 3 01:30:51 -160.455072 0.4189 BFGS: 4 01:30:51 -160.490529 0.3156 BFGS: 5 01:30:51 -160.517605 0.1964 BFGS: 6 01:30:51 -160.530085 0.1446 BFGS: 7 01:30:51 -160.534804 0.1285 BFGS: 8 01:30:51 -160.541404 0.1512 BFGS: 9 01:30:51 -160.551161 0.1804 BFGS: 10 01:30:51 -160.562948 0.1700 BFGS: 11 01:30:51 -160.571387 0.1680 BFGS: 12 01:30:51 -160.575847 0.1773 BFGS: 13 01:30:51 -160.579344 0.1688 BFGS: 14 01:30:51 -160.583150 0.1387 BFGS: 15 01:30:51 -160.586276 0.0973 BFGS: 16 01:30:51 -160.588798 0.0739 BFGS: 17 01:30:51 -160.591420 0.0827 BFGS: 18 01:30:51 -160.594595 0.1228 BFGS: 19 01:30:51 -160.597334 0.1036 BFGS: 20 01:30:51 -160.598572 0.0641 BFGS: 21 01:30:51 -160.598938 0.0697 BFGS: 22 01:30:51 -160.599215 0.0732 BFGS: 23 01:30:51 -160.599847 0.0778 BFGS: 24 01:30:51 -160.601017 0.0833 BFGS: 25 01:30:51 -160.602742 0.0918 BFGS: 26 01:30:51 -160.604311 0.0713 BFGS: 27 01:30:51 -160.605308 0.0702 BFGS: 28 01:30:51 -160.606166 0.0671 BFGS: 29 01:30:51 -160.607704 0.0891 BFGS: 30 01:30:51 -160.610494 0.1343 BFGS: 31 01:30:51 -160.613129 0.1366 BFGS: 32 01:30:51 -160.615560 0.1094 BFGS: 33 01:30:51 -160.617343 0.0575 BFGS: 34 01:30:51 -160.617853 0.0320 BFGS: 35 01:30:51 -160.617899 0.0332 BFGS: 36 01:30:51 -160.617985 0.0340 BFGS: 37 01:30:51 -160.618104 0.0340 BFGS: 38 01:30:51 -160.618470 0.0415 BFGS: 39 01:30:51 -160.619209 0.0606 BFGS: 40 01:30:51 -160.620409 0.0698 BFGS: 41 01:30:51 -160.621464 0.0595 BFGS: 42 01:30:51 -160.622293 0.0324 BFGS: 43 01:30:51 -160.622539 0.0060 BFGS: 44 01:30:51 -160.622555 0.0008 BFGS: 45 01:30:51 -160.622556 0.0001 BFGS: 46 01:30:51 -160.622556 0.0000 BFGS: 47 01:30:51 -160.622556 0.0000 BFGS: 48 01:30:51 -160.622556 0.0000 BFGS: 49 01:30:51 -160.622556 0.0000 BFGS: 50 01:30:51 -160.622556 0.0000 Minimization converged after 50 steps. Maximum force component: 6.948089832647942e-09 eV/Angstrom Maximum stress component: 9.911475708849882e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.46926518e-02] [5.00000000e-01 3.49990554e-49 7.46926518e-02] [5.00000000e-01 5.00000000e-01 5.74692652e-01] [0.00000000e+00 5.00000000e-01 5.74692652e-01] [2.50000000e-01 9.50615502e-02 1.85640121e-02] [7.50000000e-01 9.04938450e-01 1.85640121e-02] [7.50000000e-01 5.95061550e-01 5.18564012e-01] [2.50000000e-01 4.04938450e-01 5.18564012e-01] [4.33264527e-01 2.87427796e-01 2.07547625e-01] [5.66735473e-01 7.12572204e-01 2.07547625e-01] [9.33264527e-01 7.12572204e-01 2.07547625e-01] [6.67354734e-02 2.87427796e-01 2.07547625e-01] [9.33264527e-01 7.87427796e-01 7.07547625e-01] [6.67354734e-02 2.12572204e-01 7.07547625e-01] [4.33264527e-01 2.12572204e-01 7.07547625e-01] [5.66735473e-01 7.87427796e-01 7.07547625e-01] [4.05161328e-01 1.47951126e-01 9.98534040e-01] [5.94838672e-01 8.52048874e-01 9.98534040e-01] [9.05161328e-01 8.52048874e-01 9.98534040e-01] [9.48386715e-02 1.47951126e-01 9.98534040e-01] [9.05161328e-01 6.47951126e-01 4.98534040e-01] [9.48386715e-02 3.52048874e-01 4.98534040e-01] [4.05161328e-01 3.52048874e-01 4.98534040e-01] [5.94838672e-01 6.47951126e-01 4.98534040e-01]] cellpar = Cell([[10.12366405068845, 0.0, 0.0], [0.0, 8.55490295275496, 1.5660201078663436e-48], [0.0, -4.585953838334169e-47, 5.200027754836547]]) forces = [[ 0.00000000e+00 2.34961265e-57 -2.66423331e-10] [ 0.00000000e+00 2.34961265e-57 -2.66423331e-10] [ 0.00000000e+00 2.34961265e-57 -2.66423331e-10] [ 0.00000000e+00 2.34961265e-57 -2.66423331e-10] [-6.23918968e-32 -3.15978195e-09 -2.94460051e-09] [ 0.00000000e+00 3.15978195e-09 -2.94460051e-09] [-6.23918968e-32 -3.15978195e-09 -2.94460051e-09] [ 0.00000000e+00 3.15978195e-09 -2.94460051e-09] [-1.14513373e-09 -2.37056677e-09 -1.95689323e-09] [ 1.14513373e-09 2.37056677e-09 -1.95689323e-09] [-1.14513373e-09 2.37056677e-09 -1.95689323e-09] [ 1.14513373e-09 -2.37056677e-09 -1.95689323e-09] [-1.14513373e-09 -2.37056677e-09 -1.95689323e-09] [ 1.14513373e-09 2.37056677e-09 -1.95689323e-09] [-1.14513373e-09 2.37056677e-09 -1.95689323e-09] [ 1.14513373e-09 -2.37056677e-09 -1.95689323e-09] [ 6.94808983e-09 3.62582239e-09 3.56240508e-09] [-6.94808983e-09 -3.62582239e-09 3.56240508e-09] [ 6.94808983e-09 -3.62582239e-09 3.56240508e-09] [-6.94808983e-09 3.62582239e-09 3.56240508e-09] [ 6.94808983e-09 3.62582239e-09 3.56240508e-09] [-6.94808983e-09 -3.62582239e-09 3.56240508e-09] [ 6.94808983e-09 -3.62582239e-09 3.56240508e-09] [-6.94808983e-09 3.62582239e-09 3.56240508e-09]] stress = [-9.91147571e-11 8.69439754e-11 7.93017581e-11 5.08369866e-58 0.00000000e+00 0.00000000e+00] energy per atom = -6.6926065116977504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0